colabfit/3BPA_test_dih_beta120 · Datasets at Hugging Face

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2025-04-16T20:05:02

DS_8cg3pdvxt0pa_0

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2025-04-16T21:13:40

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2025-04-16T20:35:09

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2025-04-16T17:11:15

DS_8cg3pdvxt0pa_0

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2025-04-16T19:57:46

DS_8cg3pdvxt0pa_0

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DFT-ωB97X

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

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data/MD/5202/MD_1086845055867124744315202.json

data/MD/3903/MD_1060189578139292612913903.json

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PO_4915043725235425182074213

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2025-04-16T16:55:04

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.057968

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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PO_4915378098067358698533548

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2025-04-16T21:37:17

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.125494

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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27

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PO_4918093484629398019592259

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2025-04-17T18:06:06

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.095513

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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27

4

0

[ 0, 0, 0 ]

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null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/9082/MD_1124958313755835274419082.json

null

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PO_4904319361317985235507163

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2025-04-16T18:14:52

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.098928

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

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[ "test_dih_beta120_1311" ]

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data/MD/5202/MD_1086845055867124744315202.json

data/MD/3742/MD_4928402050913373509813742.json

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PO_4909289738698130406824835

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2025-04-16T21:29:37

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.021901

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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PO_4915409212330314808001673

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2025-04-16T21:13:01

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.166738

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

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PO_1004388482870521234356825

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2025-04-16T18:22:11

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.087403

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

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27

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data/MD/6653/MD_1182238205564758999626653.json

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PO_1004539363080446558438815

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2025-04-16T20:38:45

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.177059

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

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data/MD/5202/MD_1086845055867124744315202.json

data/MD/7634/MD_3020575122625988121107634.json

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PO_1004875896186001176137582

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2025-04-16T16:04:42

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.040413

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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PO_1004849418238498841800034

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2025-04-16T15:44:40

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.175074

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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PO_1004805640624787891698289

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2025-04-16T15:44:29

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.069884

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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27

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0

[ 0, 0, 0 ]

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null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/8680/MD_2731595872294027264418680.json

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PO_1003515260225604137125492

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2025-04-16T15:44:09

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.166323

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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27

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[ 0, 0, 0 ]

[ "test_dih_beta120_824" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/2232/MD_1188860646946908313912232.json

null

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PO_1005014115283908621248181

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2025-04-16T16:08:40

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.134039

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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data/MD/5202/MD_1086845055867124744315202.json

data/MD/4425/MD_1666206974932799278124425.json

null

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PO_1005017090122413393015137

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2025-04-16T15:46:01

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.137591

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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27

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data/MD/8789/MD_2977303973828021939038789.json

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PO_1005053332694944317449454

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2025-04-17T17:56:16

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.132571

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta120_300" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/1932/MD_7869468955844953934331932.json

null

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PO_1005148613573755618278161

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2025-04-16T18:54:05

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.033896

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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data/MD/5202/MD_1086845055867124744315202.json

data/MD/8608/MD_1097330333125186763358608.json

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PO_1005207288679821662140209

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2025-04-16T15:09:28

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.069364

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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data/MD/3831/MD_7785412888845896136243831.json

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PO_1005498851957095438348801

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2025-04-16T21:29:37

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.112495

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

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27

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data/MD/6281/MD_1981729164155337730906281.json

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PO_1006110961452487571053265

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2025-04-16T18:43:29

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.035047

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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27

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data/MD/5202/MD_1086845055867124744315202.json

data/MD/5118/MD_1290917873694883065295118.json

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PO_1006325348349213205282443

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2025-04-16T19:04:44

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.07799

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C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

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data/MD/5202/MD_1086845055867124744315202.json

data/MD/3018/MD_6656791701658519725123018.json

null

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PO_4948267985214893190477226

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2025-04-16T20:58:52

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

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PO_4958162741552345463891394

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2025-04-16T15:42:59

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.066422

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

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PO_4969342301757645669619063

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2025-04-16T16:45:47

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

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27

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data/MD/5202/MD_1086845055867124744315202.json

data/MD/4940/MD_3777682669088121118104940.json

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PO_4969618929376719772248266

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2025-04-16T20:19:21

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

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[ true, true, true ]

C12H12N2O

A12B12C2D

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PO_1007541542488129903961399

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2025-04-16T16:49:41

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

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PO_1007765208872226305646155

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2025-04-16T20:18:09

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.182847

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

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PO_1008381433639303753135349

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2025-04-16T21:29:37

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.092081

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

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data/MD/5202/MD_1086845055867124744315202.json

data/MD/6849/MD_9924910211183336366156849.json

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PO_1007275217762160357342834

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2025-04-16T20:58:52

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.11696

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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[ 0, 0, 0 ]

[ "test_dih_beta120_1113" ]

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data/MD/5202/MD_1086845055867124744315202.json

data/MD/2996/MD_7575817375885997003052996.json

null

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PO_4433737809589972025398751

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2025-04-16T16:28:43

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.169301

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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[ 0, 0, 0 ]

[ "test_dih_beta120_1128" ]

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data/MD/5202/MD_1086845055867124744315202.json

data/MD/8913/MD_2489276457724940193778913.json

null

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PO_4998021647081296953053637

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2025-04-16T21:37:22

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.142603

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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27

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PO_4998257874122602731121336

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2025-04-16T16:06:20

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.155606

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null

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta120_704" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/0311/MD_7463474326133034177710311.json

null

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PO_4999633878698008778965003

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2025-04-17T18:48:22

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.103635

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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data/MD/5202/MD_1086845055867124744315202.json

data/MD/0870/MD_1313242883475389553830870.json

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PO_4981798528778906375256024

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2025-04-16T20:13:01

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.06454

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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PO_4984377116305731669796666

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2025-04-16T20:04:53

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.016527

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

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27

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PO_4984757245162603472925326

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2025-04-16T20:48:21

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.11402

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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27

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data/MD/5202/MD_1086845055867124744315202.json

data/MD/1526/MD_8917563320446663021571526.json

null

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PO_4977538126406371999646857

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2025-04-16T18:11:19

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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[ 0, 0, 0 ]

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data/MD/5202/MD_1086845055867124744315202.json

data/MD/4677/MD_1638180032448696367704677.json

null

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PO_1010025037044317479294499

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2025-04-17T18:48:22

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.047267

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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data/MD/8560/MD_2574839518615892221588560.json

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PO_1010375999990657910350110

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2025-04-16T21:38:17

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.172108

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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27

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data/MD/5202/MD_1086845055867124744315202.json

data/MD/6785/MD_7665318739423877932566785.json

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PO_1010576315264351595684498

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2025-04-16T16:26:23

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,660.911505

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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27

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0

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data/MD/5202/MD_1086845055867124744315202.json

data/MD/4591/MD_3652115790470264022054591.json

null

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PO_1012705258320411396170015

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2025-04-16T16:01:29

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

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C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

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data/MD/2845/MD_8798228113801995690692845.json

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PO_1012857298377318266385240

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2025-04-17T17:45:49

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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PO_1011530448092299713308627

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2025-04-16T17:07:04

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.097326

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

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data/MD/5919/MD_9453906570871792411755919.json

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PO_1011973975462458787865118

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2025-04-17T18:48:22

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.135614

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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27

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PO_1011936242019471110571684

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2025-04-16T16:46:49

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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[ 0, 0, 0 ]

[ "test_dih_beta120_1015" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/9761/MD_2925126239452360043729761.json

null

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PO_1012146885511908310570434

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2025-04-16T17:41:26

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.163447

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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data/MD/4954/MD_7996669635021948144454954.json

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PO_1010983557278434322072831

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2025-04-16T16:47:21

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.1458

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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27

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data/MD/9742/MD_1935327996188440906789742.json

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PO_1011136025065792349910704

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2025-04-16T20:22:20

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.06862

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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27

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0

[ 0, 0, 0 ]

[ "test_dih_beta120_1517" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/6886/MD_7038987744996559187996886.json

null

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PO_4471424491768601844770142

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2025-04-17T17:56:16

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.154206

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

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data/MD/5202/MD_1086845055867124744315202.json

data/MD/8591/MD_3621158352031090275538591.json

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PO_4460039739844757992659638

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2025-04-16T18:31:06

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.155109

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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PO_4468730509622146167737642

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2025-04-16T21:28:46

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.019934

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

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27

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PO_4465538344159420881446390

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2025-04-16T18:32:22

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.089877

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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27

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0

[ 0, 0, 0 ]

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null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/4023/MD_1178937023461671140904023.json

null

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PO_4466351031603870238121259

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2025-04-16T16:32:54

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.045188

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta120_1586" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/5784/MD_1120972947597379328385784.json

null

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PO_4451984047783809018801522

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2025-04-16T15:43:58

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.05932

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

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[ 0, 0, 0 ]

[ "test_dih_beta120_104" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/1828/MD_1123901342497260676861828.json

null

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PO_1014782148671644144278012

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2025-04-16T19:57:50

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.153357

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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27

4

0

[ 0, 0, 0 ]

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null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/4698/MD_4662800758017390596694698.json

null

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PO_1051886889693661001795822

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2025-04-16T21:29:37

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.078619

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null

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta120_1445" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/0084/MD_6201605579386024466250084.json

null

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PO_1051744877973271643608992

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2025-04-16T16:01:25

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.177432

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C12H12N2O

A12B12C2D

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PO_1051020657127274609410091

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2025-04-16T19:05:33

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

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PO_1051896438094199616318006

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2025-04-16T18:57:08

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

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PO_1013401723179206558605218

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2025-04-16T15:23:03

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

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data/MD/0217/MD_3169791124638326485050217.json

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PO_1013606072283649567282575

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2025-04-17T18:16:17

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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[ 0, 0, 0 ]

[ "test_dih_beta120_567" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/2217/MD_9772893638073204405792217.json

null

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PO_1013804790667913107463761

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2025-04-16T21:12:08

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.151066

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/5195/MD_5804884385079585207165195.json

null

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PO_1014015503300100750257708

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2025-04-16T17:10:24

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.148909

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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27

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data/MD/5202/MD_1086845055867124744315202.json

data/MD/4521/MD_3048574819523165595334521.json

null

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PO_1014218225865655919551066

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2025-04-16T21:51:46

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.145031

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta120_1911" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/5185/MD_9018584963033922600795185.json

null

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PO_1050441129938458743311670

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2025-04-16T21:56:50

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.143072

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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[ 0, 0, 0 ]

[ "test_dih_beta120_361" ]

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data/MD/5202/MD_1086845055867124744315202.json

data/MD/0753/MD_1093504265687591804970753.json

null

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PO_1050526013142012179871854

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2025-04-16T21:09:01

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.137839

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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[ 0, 0, 0 ]

[ "test_dih_beta120_791" ]

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data/MD/5202/MD_1086845055867124744315202.json

data/MD/3625/MD_5232971008241025813283625.json

null

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PO_4481433406273231545216094

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2025-04-16T18:41:35

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.130415

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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27

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0

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data/MD/5202/MD_1086845055867124744315202.json

data/MD/8731/MD_6963478481377761545888731.json

null

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PO_4504018757653307953013054

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2025-04-16T18:43:13

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.146179

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta120_304" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/9217/MD_6876050043223151805279217.json

null

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PO_4484527898126371466756594

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2025-04-16T20:29:44

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.094788

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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[ 0, 0, 0 ]

[ "test_dih_beta120_1448" ]

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data/MD/5202/MD_1086845055867124744315202.json

data/MD/5727/MD_6066935456458800741025727.json

null

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PO_4492439088299596096622323

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2025-04-17T17:56:16

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.159186

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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PO_4483604317613081443943213

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2025-04-17T18:26:41

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.073886

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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27

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PO_4488845671757653022612943

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2025-04-16T18:26:34

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.158463

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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27

4

0

[ 0, 0, 0 ]

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null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/9592/MD_1640776448678830903169592.json

null

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PO_4485912538292989586334122

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2025-04-16T15:44:21

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.150192

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

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data/MD/5202/MD_1086845055867124744315202.json

data/MD/4454/MD_6516160632216739358994454.json

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PO_4491617450078799319206768

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2025-04-16T18:40:27

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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PO_1051650873682493226223023

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2025-04-16T18:35:06

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.171261

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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data/MD/5435/MD_2966394831182332260485435.json

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PO_1015216278516521279995712

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2025-04-16T16:09:32

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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27

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data/MD/5202/MD_1086845055867124744315202.json

data/MD/9002/MD_5322401020681181845869002.json

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PO_1052187464007937052231665

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2025-04-16T20:18:47

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.061521

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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data/MD/5202/MD_1086845055867124744315202.json

data/MD/1010/MD_1009352997426702518401010.json

null

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PO_1052196521622159625883957

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2025-04-16T21:57:13

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.155367

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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data/MD/9100/MD_2955661192387843897109100.json

null

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PO_1052642819451066896278793

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2025-04-16T16:56:41

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.113219

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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27

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data/MD/1099/MD_4490477512195239290081099.json

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PO_1015663260697813347581277

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2025-04-16T20:56:28

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.108673

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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27

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0

[ 0, 0, 0 ]

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null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/4763/MD_6875046108463002635274763.json

null

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PO_1052718092884690498494474

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2025-04-16T18:45:06

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.110188

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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data/MD/5202/MD_1086845055867124744315202.json

data/MD/5516/MD_8583045156101077309525516.json

null

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PO_1053783147967145513144338

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2025-04-16T17:19:02

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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data/MD/2924/MD_4991466295208327491402924.json

null

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PO_1053883637910997513866682

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2025-04-16T19:03:57

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.078231

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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27

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data/MD/3417/MD_9633572954476415165003417.json

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PO_4525438970743785967012754

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2025-04-16T16:42:03

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.182499

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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27

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[ 0, 0, 0 ]

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null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/8596/MD_1285348852407827688518596.json

null

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PO_4547788963690004098724375

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2025-04-16T21:21:56

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.165193

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/3826/MD_1220829206818910493003826.json

null

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PO_4538206615940393968856883

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2025-04-16T15:18:43

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.141114

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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PO_4538411489986283239238262

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2025-04-16T20:12:06

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.177277

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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27

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data/MD/8254/MD_7935876421734132455668254.json

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PO_4551805127927850358176635

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2025-04-16T20:15:15

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.147821

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta120_352" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/9678/MD_8226941334017359017349678.json

null

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PO_4553425901455885000149910

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2025-04-16T21:51:46

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.139836

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

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data/MD/5202/MD_1086845055867124744315202.json

data/MD/1744/MD_2942243503303321770011744.json

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PO_4556354077101096572634638

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2025-04-16T16:10:41

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.165455

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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PO_4546238997762250547535742

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2025-04-16T15:45:08

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.077951

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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27

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0

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data/MD/8528/MD_1476535084555399369398528.json

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PO_1055211142660343361378268

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2025-04-17T18:37:27

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.060668

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null

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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27

4

0

[ 0, 0, 0 ]

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null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/6806/MD_7879176086020723694446806.json

null

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PO_4572783365257348632241925

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2025-04-16T21:30:02

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.156829

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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data/MD/5202/MD_1086845055867124744315202.json

data/MD/4010/MD_1292088275114252922904010.json

null

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PO_4560189839423498892657578

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2025-04-16T20:07:31

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.081801

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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PO_4581061693031018283713704

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2025-04-16T20:34:49

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.164844

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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27

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data/MD/1188/MD_2399073977971786657451188.json

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PO_4576604708022164548862888

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2025-04-16T18:54:05

DS_8cg3pdvxt0pa_0

1

ORCA

DFT-ωB97X

-17,661.143275

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

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27

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0

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null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/7428/MD_3721599342944703442567428.json

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